2-chloro-N-{3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyrrol-2-yl}acetamide

• ChemBase编号: 247172
• 分子式: C16H15ClFN3O
• 平均质量: 319.7612032
• 单一同位素质量: 319.08876802
• SMILES: c1(n(c(c(c1C#N)C)C)Cc1ccc(F)cc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1c(C#N)c(c(n1Cc1ccc(cc1)F)C)C
• InChI: InChI=1S/C16H15ClFN3O/c1-10-11(2)21(9-12-3-5-13(18)6-4-12)16(14(10)8-19)20-15(22)7-17/h3-6H,7,9H2,1-2H3,(H,20,22)
• InChIKey: MIGWOHWMEGTJLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyrrol-2-yl}acetamide
• IUPAC传统名: 2-chloro-N-{3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl}acetamide
• 别名: 2-chloro-N-[3-cyano-1-(4-fluorobenzyl)-4,5-dimethyl-1H-pyrrol-2-yl]acetamide

登记号

• MDL号: MFCD06655395
• PubChem SID: 164303082
• PubChem CID: 4962012

理论计算性质

• Acid pKa: 13.222471
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5774052
• LogD (pH = 7.4): 3.5774045
• Log P: 3.5774052
• 摩尔折射率: 85.3245 cm^3
• 极化性: 31.173231 Å^3
• 极化表面积: 57.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 279 - 281°C
• 疏水性(logP): 3.312

产品相关信息

• 纯度: 95%